3-(4-chloro-1-methylpyrazol-3-yl)-4-(furan-2-ylmethyl)-1H-1,2,4-triazole-5-thione

C11H10ClN5OS — CID 5091028

IUPAC3-(4-chloro-1-methylpyrazol-3-yl)-4-(furan-2-ylmethyl)-1H-1,2,4-triazole-5-thione
SMILESCn1cc(Cl)c(-c2n[nH]c(=S)n2Cc2ccco2)n1
InChIInChI=1S/C11H10ClN5OS/c1-16-6-8(12)9(15-16)10-13-14-11(19)17(10)5-7-3-2-4-18-7/h2-4,6H,5H2,1H3,(H,14,19)
InChIKeyXTNNCTQIZGQSPD-UHFFFAOYSA-N
MW295.75 g/mol
LogP2.64
Rot. Bonds3

About 3-(4-chloro-1-methylpyrazol-3-yl)-4-(furan-2-ylmethyl)-1H-1,2,4-triazole-5-thione

3-(4-chloro-1-methylpyrazol-3-yl)-4-(furan-2-ylmethyl)-1H-1,2,4-triazole-5-thione (PubChem CID 5091028) has the molecular formula C11H10ClN5OS and a molecular weight of 295.75 g/mol. Its IUPAC name is 3-(4-chloro-1-methylpyrazol-3-yl)-4-(furan-2-ylmethyl)-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name3-(4-chloro-1-methylpyrazol-3-yl)-4-(furan-2-ylmethyl)-1H-1,2,4-triazole-5-thione
PubChem CID5091028
Molecular FormulaC11H10ClN5OS
Molecular Weight295.75 g/mol
Exact Mass295.03
IUPAC Name3-(4-chloro-1-methylpyrazol-3-yl)-4-(furan-2-ylmethyl)-1H-1,2,4-triazole-5-thione
SMILESCn1cc(Cl)c(-c2n[nH]c(=S)n2Cc2ccco2)n1
InChIInChI=1S/C11H10ClN5OS/c1-16-6-8(12)9(15-16)10-13-14-11(19)17(10)5-7-3-2-4-18-7/h2-4,6H,5H2,1H3,(H,14,19)
InChIKeyXTNNCTQIZGQSPD-UHFFFAOYSA-N
XLogP2.64
TPSA64.57 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.75
LogP ≤ 52.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thio_urea_H(3)', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

1-[(4-Chloro-1,5-dimethylpyrazole-3-carbonyl)amino]-3-(furan-2-ylmethyl)thiourea
CID 842824
1-[(4-Chloro-1-methylpyrazole-3-carbonyl)amino]-3-(furan-2-ylmethyl)thiourea
CID 842915
5-(4-bromo-1,5-dimethyl-1H-pyrazol-3-yl)-4-(2-furylmethyl)-4H-1,2,4-triazole-3-thiol
CID 997053
3-(4-chloro-2,5-dimethylpyrazol-3-yl)-4-(furan-2-ylmethyl)-1H-1,2,4-triazole-5-thione
CID 3556417
3-(2,5-dimethylpyrazol-3-yl)-4-(furan-2-ylmethyl)-1H-1,2,4-triazole-5-thione
CID 5069474
3-(4-chloro-1,5-dimethylpyrazol-3-yl)-4-(furan-2-ylmethyl)-1H-1,2,4-triazole-5-thione
CID 752864
1-[(4-Chloro-2,5-dimethylpyrazole-3-carbonyl)amino]-3-(furan-2-ylmethyl)thiourea
CID 842959
5-(1,5-dimethyl-1H-pyrazol-3-yl)-4-(2-furylmethyl)-4H-1,2,4-triazole-3-thiol
CID 4181893
4-chloro-N-(furan-2-ylmethyl)-2-methylpyrazole-3-carboxamide
CID 1220972
3-(furan-2-yl)-4-[(E)-(1-methylpyrrol-2-yl)methylideneamino]-1H-1,2,4-triazole-5-thione
CID 6858353
4-chloro-1-ethyl-N-(2-furylmethyl)-1H-pyrazole-5-carboxamide
CID 973644
1-[3-[4-Chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]-3-(furan-2-ylmethyl)thiourea
CID 19572850

Frequently Asked Questions

What is the IUPAC name of 3-(4-chloro-1-methylpyrazol-3-yl)-4-(furan-2-ylmethyl)-1H-1,2,4-triazole-5-thione?
The IUPAC name of 3-(4-chloro-1-methylpyrazol-3-yl)-4-(furan-2-ylmethyl)-1H-1,2,4-triazole-5-thione (CID 5091028) is 3-(4-chloro-1-methylpyrazol-3-yl)-4-(furan-2-ylmethyl)-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 3-(4-chloro-1-methylpyrazol-3-yl)-4-(furan-2-ylmethyl)-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 3-(4-chloro-1-methylpyrazol-3-yl)-4-(furan-2-ylmethyl)-1H-1,2,4-triazole-5-thione is Cn1cc(Cl)c(-c2n[nH]c(=S)n2Cc2ccco2)n1.
What is the InChIKey of 3-(4-chloro-1-methylpyrazol-3-yl)-4-(furan-2-ylmethyl)-1H-1,2,4-triazole-5-thione?
The InChIKey is XTNNCTQIZGQSPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10ClN5OS/c1-16-6-8(12)9(15-16)10-13-14-11(19)17(10)5-7-3-2-4-18-7/h2-4,6H,5H2,1H3,(H,14,19).
What are the key properties of 3-(4-chloro-1-methylpyrazol-3-yl)-4-(furan-2-ylmethyl)-1H-1,2,4-triazole-5-thione?
3-(4-chloro-1-methylpyrazol-3-yl)-4-(furan-2-ylmethyl)-1H-1,2,4-triazole-5-thione has a molecular weight of 295.75 g/mol, XLogP of 2.64, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-chloro-1-methylpyrazol-3-yl)-4-(furan-2-ylmethyl)-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 5091028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).