1-[4-[(5-amino-1H-1,2,4-triazol-3-yl)amino]-2-chlorophenyl]-3-methylurea

C10H12ClN7O — CID 72714794

IUPAC1-[4-[(5-amino-1H-1,2,4-triazol-3-yl)amino]-2-chlorophenyl]-3-methylurea
SMILESCNC(=O)Nc1ccc(Nc2n[nH]c(N)n2)cc1Cl
InChIInChI=1S/C10H12ClN7O/c1-13-10(19)15-7-3-2-5(4-6(7)11)14-9-16-8(12)17-18-9/h2-4H,1H3,(H2,13,15,19)(H4,12,14,16,17,18)
InChIKeyBSYWZZZAKLWHNW-UHFFFAOYSA-N
MW281.71 g/mol
LogP1.54
Rot. Bonds3

About 1-[4-[(5-amino-1H-1,2,4-triazol-3-yl)amino]-2-chlorophenyl]-3-methylurea

1-[4-[(5-amino-1H-1,2,4-triazol-3-yl)amino]-2-chlorophenyl]-3-methylurea (PubChem CID 72714794) has the molecular formula C10H12ClN7O and a molecular weight of 281.71 g/mol. Its IUPAC name is 1-[4-[(5-amino-1H-1,2,4-triazol-3-yl)amino]-2-chlorophenyl]-3-methylurea.

Molecular Properties

Compound Name1-[4-[(5-amino-1H-1,2,4-triazol-3-yl)amino]-2-chlorophenyl]-3-methylurea
PubChem CID72714794
Molecular FormulaC10H12ClN7O
Molecular Weight281.71 g/mol
Exact Mass281.08
IUPAC Name1-[4-[(5-amino-1H-1,2,4-triazol-3-yl)amino]-2-chlorophenyl]-3-methylurea
SMILESCNC(=O)Nc1ccc(Nc2n[nH]c(N)n2)cc1Cl
InChIInChI=1S/C10H12ClN7O/c1-13-10(19)15-7-3-2-5(4-6(7)11)14-9-16-8(12)17-18-9/h2-4H,1H3,(H2,13,15,19)(H4,12,14,16,17,18)
InChIKeyBSYWZZZAKLWHNW-UHFFFAOYSA-N
XLogP1.54
TPSA120.75 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.71
LogP ≤ 51.54
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

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Related Compounds

N3-(3-chlorophenyl)-4H-1,2,4-triazole-3,5-diamine
CID 2730436
1-(3-chlorophenyl)-3-(4H-1,2,4-triazol-4-yl)urea
CID 328377
1-(2,3-Dichlorophenyl)-3-(1,2,4-triazol-4-yl)urea
CID 970018
1-(2,5-Dichlorophenyl)-3-(1,2,4-triazol-4-yl)urea
CID 24819493
1-(2-Chlorophenyl)-3-(1,2,4-triazol-4-yl)urea
CID 18807511
N~3~-(4-Chlorophenyl)-1H-1,2,4-triazole-3,5-diamine
CID 720561
N-[3-(4-chloroanilino)-1H-1,2,4-triazol-5-yl]-N'-isopropylurea
CID 2747534
1-{4-[5-(3,5-Dichloro-phenylamino)-2H-[1,2,4]triazol-3-ylamino]-piperidin-1-yl}-ethanone
CID 78318174
3-Amino-5-[(4-Chlorophenyl)amino]-N-(Propan-2-Yl)-1h-1,2,4-Triazole-1-Carboxamide
CID 118988348
3-N-(3-chloro-5-fluorophenyl)-1H-1,2,4-triazole-3,5-diamine
CID 72714793
5-N-(3-chloro-5-fluorophenyl)-3-N-methyl-1H-1,2,4-triazole-3,5-diamine
CID 129132054
3-(3-Chlorophenylcarbamoylamino)-5-(n-butyldisulfanyl)-1,2,4-triazole
CID 168301867

Frequently Asked Questions

What is the IUPAC name of 1-[4-[(5-amino-1H-1,2,4-triazol-3-yl)amino]-2-chlorophenyl]-3-methylurea?
The IUPAC name of 1-[4-[(5-amino-1H-1,2,4-triazol-3-yl)amino]-2-chlorophenyl]-3-methylurea (CID 72714794) is 1-[4-[(5-amino-1H-1,2,4-triazol-3-yl)amino]-2-chlorophenyl]-3-methylurea.
What is the SMILES notation for 1-[4-[(5-amino-1H-1,2,4-triazol-3-yl)amino]-2-chlorophenyl]-3-methylurea?
The canonical SMILES for 1-[4-[(5-amino-1H-1,2,4-triazol-3-yl)amino]-2-chlorophenyl]-3-methylurea is CNC(=O)Nc1ccc(Nc2n[nH]c(N)n2)cc1Cl.
What is the InChIKey of 1-[4-[(5-amino-1H-1,2,4-triazol-3-yl)amino]-2-chlorophenyl]-3-methylurea?
The InChIKey is BSYWZZZAKLWHNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12ClN7O/c1-13-10(19)15-7-3-2-5(4-6(7)11)14-9-16-8(12)17-18-9/h2-4H,1H3,(H2,13,15,19)(H4,12,14,16,17,18).
What are the key properties of 1-[4-[(5-amino-1H-1,2,4-triazol-3-yl)amino]-2-chlorophenyl]-3-methylurea?
1-[4-[(5-amino-1H-1,2,4-triazol-3-yl)amino]-2-chlorophenyl]-3-methylurea has a molecular weight of 281.71 g/mol, XLogP of 1.54, 3 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[(5-amino-1H-1,2,4-triazol-3-yl)amino]-2-chlorophenyl]-3-methylurea is sourced from PubChem (CID 72714794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).