[[amino-[3-[[4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]phenyl]methylidene]amino] 4-chlorobenzoate

C19H15ClF3N5O2S — CID 2819970

IUPAC[[amino-[3-[[4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]phenyl]methylidene]amino] 4-chlorobenzoate
SMILESCn1c(SCc2cccc(C(N)=NOC(=O)c3ccc(Cl)cc3)c2)nnc1C(F)(F)F
InChIInChI=1S/C19H15ClF3N5O2S/c1-28-17(19(21,22)23)25-26-18(28)31-10-11-3-2-4-13(9-11)15(24)27-30-16(29)12-5-7-14(20)8-6-12/h2-9H,10H2,1H3,(H2,24,27)
InChIKeyBMHSALXAHKMLCM-UHFFFAOYSA-N
MW469.88 g/mol
LogP4.26
Rot. Bonds6

About [[amino-[3-[[4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]phenyl]methylidene]amino] 4-chlorobenzoate

[[amino-[3-[[4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]phenyl]methylidene]amino] 4-chlorobenzoate (PubChem CID 2819970) has the molecular formula C19H15ClF3N5O2S and a molecular weight of 469.88 g/mol. Its IUPAC name is [[amino-[3-[[4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]phenyl]methylidene]amino] 4-chlorobenzoate.

Molecular Properties

Compound Name[[amino-[3-[[4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]phenyl]methylidene]amino] 4-chlorobenzoate
PubChem CID2819970
Molecular FormulaC19H15ClF3N5O2S
Molecular Weight469.88 g/mol
Exact Mass469.06
IUPAC Name[[amino-[3-[[4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]phenyl]methylidene]amino] 4-chlorobenzoate
SMILESCn1c(SCc2cccc(C(N)=NOC(=O)c3ccc(Cl)cc3)c2)nnc1C(F)(F)F
InChIInChI=1S/C19H15ClF3N5O2S/c1-28-17(19(21,22)23)25-26-18(28)31-10-11-3-2-4-13(9-11)15(24)27-30-16(29)12-5-7-14(20)8-6-12/h2-9H,10H2,1H3,(H2,24,27)
InChIKeyBMHSALXAHKMLCM-UHFFFAOYSA-N
XLogP4.26
TPSA95.39 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.88
LogP ≤ 54.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'oxime_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

3-[[4-amino-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-N-phenylbenzamide
CID 55860927
3-[[5-(4-chlorophenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanylmethyl]benzoic acid
CID 2969675
[(Z)-[amino-(4-fluorophenyl)methylidene]amino] 4-chlorobenzoate
CID 19292058
1-(4-chlorophenyl)-3-[[2-[[4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]urea
CID 110189495
3-[(3-fluorophenyl)methylsulfanyl]-5-(trifluoromethyl)-1,2,4-triazol-4-amine
CID 78761349
methyl 3-[[5-(4-methoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanylmethyl]benzoate
CID 7813079
(Z)-1-(4-chlorophenyl)-3-(dimethylamino)-2-[[4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]prop-2-en-1-one
CID 6382590
1-[[4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]propan-2-one
CID 2746703
3-[(2,5-dichlorophenoxy)methyl]-4-methyl-5-[[3-(trifluoromethyl)phenyl]methylsulfanyl]-1,2,4-triazole
CID 17304867
[(2R)-1-amino-1-oxopropan-2-yl] 3-[(4-chlorophenyl)sulfanylmethyl]benzoate
CID 7790658
N-(2-chloro-3-pyridinyl)-2-[[4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 3894408
[[amino-(4-chlorophenyl)methylidene]amino] 4-iodobenzoate
CID 2890265

Frequently Asked Questions

What is the IUPAC name of [[amino-[3-[[4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]phenyl]methylidene]amino] 4-chlorobenzoate?
The IUPAC name of [[amino-[3-[[4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]phenyl]methylidene]amino] 4-chlorobenzoate (CID 2819970) is [[amino-[3-[[4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]phenyl]methylidene]amino] 4-chlorobenzoate.
What is the SMILES notation for [[amino-[3-[[4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]phenyl]methylidene]amino] 4-chlorobenzoate?
The canonical SMILES for [[amino-[3-[[4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]phenyl]methylidene]amino] 4-chlorobenzoate is Cn1c(SCc2cccc(C(N)=NOC(=O)c3ccc(Cl)cc3)c2)nnc1C(F)(F)F.
What is the InChIKey of [[amino-[3-[[4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]phenyl]methylidene]amino] 4-chlorobenzoate?
The InChIKey is BMHSALXAHKMLCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15ClF3N5O2S/c1-28-17(19(21,22)23)25-26-18(28)31-10-11-3-2-4-13(9-11)15(24)27-30-16(29)12-5-7-14(20)8-6-12/h2-9H,10H2,1H3,(H2,24,27).
What are the key properties of [[amino-[3-[[4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]phenyl]methylidene]amino] 4-chlorobenzoate?
[[amino-[3-[[4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]phenyl]methylidene]amino] 4-chlorobenzoate has a molecular weight of 469.88 g/mol, XLogP of 4.26, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [[amino-[3-[[4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]phenyl]methylidene]amino] 4-chlorobenzoate is sourced from PubChem (CID 2819970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).