3-[(4-nitrophenyl)methylsulfanyl]-5-(3-propan-2-yloxyphenyl)-1,2,4-triazol-4-amine

C18H19N5O3S — CID 1422872

IUPAC3-[(4-nitrophenyl)methylsulfanyl]-5-(3-propan-2-yloxyphenyl)-1,2,4-triazol-4-amine
SMILESCC(C)Oc1cccc(-c2nnc(SCc3ccc([N+](=O)[O-])cc3)n2N)c1
InChIInChI=1S/C18H19N5O3S/c1-12(2)26-16-5-3-4-14(10-16)17-20-21-18(22(17)19)27-11-13-6-8-15(9-7-13)23(24)25/h3-10,12H,11,19H2,1-2H3
InChIKeyPVTRCQUQFWYMTN-UHFFFAOYSA-N
MW385.45 g/mol
LogP3.65
Rot. Bonds7

About 3-[(4-nitrophenyl)methylsulfanyl]-5-(3-propan-2-yloxyphenyl)-1,2,4-triazol-4-amine

3-[(4-nitrophenyl)methylsulfanyl]-5-(3-propan-2-yloxyphenyl)-1,2,4-triazol-4-amine (PubChem CID 1422872) has the molecular formula C18H19N5O3S and a molecular weight of 385.45 g/mol. Its IUPAC name is 3-[(4-nitrophenyl)methylsulfanyl]-5-(3-propan-2-yloxyphenyl)-1,2,4-triazol-4-amine.

Molecular Properties

Compound Name3-[(4-nitrophenyl)methylsulfanyl]-5-(3-propan-2-yloxyphenyl)-1,2,4-triazol-4-amine
PubChem CID1422872
Molecular FormulaC18H19N5O3S
Molecular Weight385.45 g/mol
Exact Mass385.12
IUPAC Name3-[(4-nitrophenyl)methylsulfanyl]-5-(3-propan-2-yloxyphenyl)-1,2,4-triazol-4-amine
SMILESCC(C)Oc1cccc(-c2nnc(SCc3ccc([N+](=O)[O-])cc3)n2N)c1
InChIInChI=1S/C18H19N5O3S/c1-12(2)26-16-5-3-4-14(10-16)17-20-21-18(22(17)19)27-11-13-6-8-15(9-7-13)23(24)25/h3-10,12H,11,19H2,1-2H3
InChIKeyPVTRCQUQFWYMTN-UHFFFAOYSA-N
XLogP3.65
TPSA109.10 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.45
LogP ≤ 53.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

3-(3-methoxyphenyl)-4-(4-methylphenyl)-5-[(4-nitrophenyl)methylsulfanyl]-1,2,4-triazole
CID 4212565
3-[(4-methoxyphenyl)methylsulfanyl]-5-(3-methylphenyl)-1,2,4-triazol-4-amine
CID 936376
4-amino-6-methyl-3-[(4-nitrophenyl)methylsulfanyl]-1,2,4-triazin-5-one
CID 2049760
3-(2-bromophenyl)-5-[(4-nitrophenyl)methylsulfanyl]-1,2,4-triazol-4-amine
CID 40930826
2-[[4-amino-5-(3-propan-2-yloxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(3,4-dimethylphenyl)acetamide
CID 3819905
2-[[4-amino-5-(3-propan-2-yloxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-methoxyphenyl)acetamide
CID 2041431
3-[4-(4-methoxyphenyl)-5-[(4-nitrophenyl)methylsulfanyl]-1,2,4-triazol-3-yl]pyridine
CID 3983914
4-[[4-amino-5-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]benzonitrile
CID 937474
3-[(4-nitrophenyl)methylsulfanyl]-5-propyl-1,2,4-triazol-4-amine
CID 7559288
3-benzylsulfanyl-4-methyl-5-(3-nitrophenyl)-1,2,4-triazole
CID 758282
3-(3-ethoxyphenyl)-5-[(3-fluorophenyl)methylsulfanyl]-1,2,4-triazol-4-amine
CID 933921
3-(3-ethoxyphenyl)-5-[(3-methoxyphenyl)methylsulfanyl]-1,2,4-triazol-4-amine
CID 3818982

Frequently Asked Questions

What is the IUPAC name of 3-[(4-nitrophenyl)methylsulfanyl]-5-(3-propan-2-yloxyphenyl)-1,2,4-triazol-4-amine?
The IUPAC name of 3-[(4-nitrophenyl)methylsulfanyl]-5-(3-propan-2-yloxyphenyl)-1,2,4-triazol-4-amine (CID 1422872) is 3-[(4-nitrophenyl)methylsulfanyl]-5-(3-propan-2-yloxyphenyl)-1,2,4-triazol-4-amine.
What is the SMILES notation for 3-[(4-nitrophenyl)methylsulfanyl]-5-(3-propan-2-yloxyphenyl)-1,2,4-triazol-4-amine?
The canonical SMILES for 3-[(4-nitrophenyl)methylsulfanyl]-5-(3-propan-2-yloxyphenyl)-1,2,4-triazol-4-amine is CC(C)Oc1cccc(-c2nnc(SCc3ccc([N+](=O)[O-])cc3)n2N)c1.
What is the InChIKey of 3-[(4-nitrophenyl)methylsulfanyl]-5-(3-propan-2-yloxyphenyl)-1,2,4-triazol-4-amine?
The InChIKey is PVTRCQUQFWYMTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19N5O3S/c1-12(2)26-16-5-3-4-14(10-16)17-20-21-18(22(17)19)27-11-13-6-8-15(9-7-13)23(24)25/h3-10,12H,11,19H2,1-2H3.
What are the key properties of 3-[(4-nitrophenyl)methylsulfanyl]-5-(3-propan-2-yloxyphenyl)-1,2,4-triazol-4-amine?
3-[(4-nitrophenyl)methylsulfanyl]-5-(3-propan-2-yloxyphenyl)-1,2,4-triazol-4-amine has a molecular weight of 385.45 g/mol, XLogP of 3.65, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-nitrophenyl)methylsulfanyl]-5-(3-propan-2-yloxyphenyl)-1,2,4-triazol-4-amine is sourced from PubChem (CID 1422872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).