6-[[5-(4-chlorophenyl)-4-[(2S)-2-methylheptyl]-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3,5-triazine-2,4-diamine

C20H27ClN8S — CID 41096681

IUPAC6-[[5-(4-chlorophenyl)-4-[(2S)-2-methylheptyl]-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3,5-triazine-2,4-diamine
SMILESCCCCC[C@H](C)Cn1c(SCc2nc(N)nc(N)n2)nnc1-c1ccc(Cl)cc1
InChIInChI=1S/C20H27ClN8S/c1-3-4-5-6-13(2)11-29-17(14-7-9-15(21)10-8-14)27-28-20(29)30-12-16-24-18(22)26-19(23)25-16/h7-10,13H,3-6,11-12H2,1-2H3,(H4,22,23,24,25,26)/t13-/m0/s1
InChIKeyMTMAPQXWJYYUPZ-ZDUSSCGKSA-N
MW447.01 g/mol
LogP4.46
Rot. Bonds10

About 6-[[5-(4-chlorophenyl)-4-[(2S)-2-methylheptyl]-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3,5-triazine-2,4-diamine

6-[[5-(4-chlorophenyl)-4-[(2S)-2-methylheptyl]-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3,5-triazine-2,4-diamine (PubChem CID 41096681) has the molecular formula C20H27ClN8S and a molecular weight of 447.01 g/mol. Its IUPAC name is 6-[[5-(4-chlorophenyl)-4-[(2S)-2-methylheptyl]-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3,5-triazine-2,4-diamine.

Molecular Properties

Compound Name6-[[5-(4-chlorophenyl)-4-[(2S)-2-methylheptyl]-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3,5-triazine-2,4-diamine
PubChem CID41096681
Molecular FormulaC20H27ClN8S
Molecular Weight447.01 g/mol
Exact Mass446.18
IUPAC Name6-[[5-(4-chlorophenyl)-4-[(2S)-2-methylheptyl]-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3,5-triazine-2,4-diamine
SMILESCCCCC[C@H](C)Cn1c(SCc2nc(N)nc(N)n2)nnc1-c1ccc(Cl)cc1
InChIInChI=1S/C20H27ClN8S/c1-3-4-5-6-13(2)11-29-17(14-7-9-15(21)10-8-14)27-28-20(29)30-12-16-24-18(22)26-19(23)25-16/h7-10,13H,3-6,11-12H2,1-2H3,(H4,22,23,24,25,26)/t13-/m0/s1
InChIKeyMTMAPQXWJYYUPZ-ZDUSSCGKSA-N
XLogP4.46
TPSA121.42 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.01
LogP ≤ 54.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

(2R)-2-[[5-(4-chlorophenyl)-4-[(2R)-2-methylhexyl]-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 7197212
2-[[5-(4-chlorophenyl)-4-[(2R)-2-methylhexyl]-1,2,4-triazol-3-yl]sulfanyl]-N-propylacetamide
CID 7197180
(2R)-2-[[5-(4-tert-butylphenyl)-4-[(2R)-2-methylheptyl]-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 2578192
2-[[5-(4-chlorophenyl)-4-[(2R)-2-methylhexyl]-1,2,4-triazol-3-yl]sulfanyl]-N-[4-(N-propan-2-ylanilino)phenyl]acetamide
CID 98419412
3-(4-chlorophenyl)-4-ethyl-5-ethylsulfanyl-1,2,4-triazole
CID 967172
3-(4-chlorophenyl)-5-pentylsulfanyl-1,2,4-triazol-4-amine
CID 19194729
4-[[5-(4-chlorophenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanylmethyl]benzonitrile
CID 3881019
N-carbamoyl-3-[[5-(4-chlorophenyl)-4-octyl-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 24587298
2-[[5-(4-chlorophenyl)-4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-heptan-2-ylacetamide
CID 55399040
4-[[5-(4-chlorophenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanylmethyl]-2-methyl-1,3-thiazole
CID 2615977
3-(4-chlorophenyl)-4-(2,2-dimethoxyethyl)-5-prop-2-enylsulfanyl-1,2,4-triazole
CID 2745525
6-[[5-(2-chlorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3,5-triazine-2,4-diamine
CID 8600811

Frequently Asked Questions

What is the IUPAC name of 6-[[5-(4-chlorophenyl)-4-[(2S)-2-methylheptyl]-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3,5-triazine-2,4-diamine?
The IUPAC name of 6-[[5-(4-chlorophenyl)-4-[(2S)-2-methylheptyl]-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3,5-triazine-2,4-diamine (CID 41096681) is 6-[[5-(4-chlorophenyl)-4-[(2S)-2-methylheptyl]-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3,5-triazine-2,4-diamine.
What is the SMILES notation for 6-[[5-(4-chlorophenyl)-4-[(2S)-2-methylheptyl]-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3,5-triazine-2,4-diamine?
The canonical SMILES for 6-[[5-(4-chlorophenyl)-4-[(2S)-2-methylheptyl]-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3,5-triazine-2,4-diamine is CCCCC[C@H](C)Cn1c(SCc2nc(N)nc(N)n2)nnc1-c1ccc(Cl)cc1.
What is the InChIKey of 6-[[5-(4-chlorophenyl)-4-[(2S)-2-methylheptyl]-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3,5-triazine-2,4-diamine?
The InChIKey is MTMAPQXWJYYUPZ-ZDUSSCGKSA-N. The full InChI is InChI=1S/C20H27ClN8S/c1-3-4-5-6-13(2)11-29-17(14-7-9-15(21)10-8-14)27-28-20(29)30-12-16-24-18(22)26-19(23)25-16/h7-10,13H,3-6,11-12H2,1-2H3,(H4,22,23,24,25,26)/t13-/m0/s1.
What are the key properties of 6-[[5-(4-chlorophenyl)-4-[(2S)-2-methylheptyl]-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3,5-triazine-2,4-diamine?
6-[[5-(4-chlorophenyl)-4-[(2S)-2-methylheptyl]-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3,5-triazine-2,4-diamine has a molecular weight of 447.01 g/mol, XLogP of 4.46, 10 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[5-(4-chlorophenyl)-4-[(2S)-2-methylheptyl]-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3,5-triazine-2,4-diamine is sourced from PubChem (CID 41096681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).