2-N-(4-methoxyphenyl)-6-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]-1,3,5-triazine-2,4-diamine

C19H18N8OS — CID 645323

IUPAC2-N-(4-methoxyphenyl)-6-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]-1,3,5-triazine-2,4-diamine
SMILESCOc1ccc(Nc2nc(N)nc(CSc3n[nH]c(-c4ccccc4)n3)n2)cc1
InChIInChI=1S/C19H18N8OS/c1-28-14-9-7-13(8-10-14)21-18-23-15(22-17(20)25-18)11-29-19-24-16(26-27-19)12-5-3-2-4-6-12/h2-10H,11H2,1H3,(H,24,26,27)(H3,20,21,22,23,25)
InChIKeyJFCLUEUAPRRQEM-UHFFFAOYSA-N
MW406.48 g/mol
LogP3.28
Rot. Bonds7

About 2-N-(4-methoxyphenyl)-6-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]-1,3,5-triazine-2,4-diamine

2-N-(4-methoxyphenyl)-6-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]-1,3,5-triazine-2,4-diamine (PubChem CID 645323) has the molecular formula C19H18N8OS and a molecular weight of 406.48 g/mol. Its IUPAC name is 2-N-(4-methoxyphenyl)-6-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]-1,3,5-triazine-2,4-diamine.

Molecular Properties

Compound Name2-N-(4-methoxyphenyl)-6-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]-1,3,5-triazine-2,4-diamine
PubChem CID645323
Molecular FormulaC19H18N8OS
Molecular Weight406.48 g/mol
Exact Mass406.13
IUPAC Name2-N-(4-methoxyphenyl)-6-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]-1,3,5-triazine-2,4-diamine
SMILESCOc1ccc(Nc2nc(N)nc(CSc3n[nH]c(-c4ccccc4)n3)n2)cc1
InChIInChI=1S/C19H18N8OS/c1-28-14-9-7-13(8-10-14)21-18-23-15(22-17(20)25-18)11-29-19-24-16(26-27-19)12-5-3-2-4-6-12/h2-10H,11H2,1H3,(H,24,26,27)(H3,20,21,22,23,25)
InChIKeyJFCLUEUAPRRQEM-UHFFFAOYSA-N
XLogP3.28
TPSA127.52 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.48
LogP ≤ 53.28
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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Related Compounds

5-{[(2-fluorophenyl)methyl]sulfanyl}-N-(4-methoxyphenyl)-4H-1,2,4-triazol-3-amine
CID 9862331
5-(benzylsulfanyl)-N-(4-methoxyphenyl)-4H-1,2,4-triazol-3-amine
CID 9883247
N-(4-methoxyphenyl)-5-{[(2-methoxyphenyl)methyl]sulfanyl}-4H-1,2,4-triazol-3-amine
CID 9798133
N-(4-methoxyphenyl)-5-[(pyridin-4-ylmethyl)sulfanyl]-4H-1,2,4-triazol-3-amine
CID 9861602
5-[(cyclohexylmethyl)sulfanyl]-N-(4-methoxyphenyl)-4H-1,2,4-triazol-3-amine
CID 9861819
5-{[(3,4-difluorophenyl)methyl]sulfanyl}-N-(4-methoxyphenyl)-4H-1,2,4-triazol-3-amine
CID 9884688
N-[4-(benzyloxy)phenyl]-2-[(5-methyl-4H-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 1090785
Asn02563583
CID 3167869
1-(4-methoxyphenyl)-3-[(5-phenyl-4H-1,2,4-triazol-3-yl)sulfanyl]pyrrolidine-2,5-dione
CID 4385640
3-(4-Methoxyphenyl)-9-[3-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]propyl]-3,9-diazaspiro[5.5]undecane
CID 137659335
3-(2-methoxyphenyl)-9-[3-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanyl]propyl]-3,9-diazaspiro[5.5]undecane
CID 142573385
N-(4-methoxyphenyl)-2-[[5-methyl-4-(p-tolyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 3140955

Frequently Asked Questions

What is the IUPAC name of 2-N-(4-methoxyphenyl)-6-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]-1,3,5-triazine-2,4-diamine?
The IUPAC name of 2-N-(4-methoxyphenyl)-6-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]-1,3,5-triazine-2,4-diamine (CID 645323) is 2-N-(4-methoxyphenyl)-6-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]-1,3,5-triazine-2,4-diamine.
What is the SMILES notation for 2-N-(4-methoxyphenyl)-6-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]-1,3,5-triazine-2,4-diamine?
The canonical SMILES for 2-N-(4-methoxyphenyl)-6-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]-1,3,5-triazine-2,4-diamine is COc1ccc(Nc2nc(N)nc(CSc3n[nH]c(-c4ccccc4)n3)n2)cc1.
What is the InChIKey of 2-N-(4-methoxyphenyl)-6-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]-1,3,5-triazine-2,4-diamine?
The InChIKey is JFCLUEUAPRRQEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18N8OS/c1-28-14-9-7-13(8-10-14)21-18-23-15(22-17(20)25-18)11-29-19-24-16(26-27-19)12-5-3-2-4-6-12/h2-10H,11H2,1H3,(H,24,26,27)(H3,20,21,22,23,25).
What are the key properties of 2-N-(4-methoxyphenyl)-6-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]-1,3,5-triazine-2,4-diamine?
2-N-(4-methoxyphenyl)-6-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]-1,3,5-triazine-2,4-diamine has a molecular weight of 406.48 g/mol, XLogP of 3.28, 7 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-(4-methoxyphenyl)-6-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]-1,3,5-triazine-2,4-diamine is sourced from PubChem (CID 645323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).