3-[3,5-dichloro-4-(1H-pyrazol-5-yl)phenyl]-1,2-dihydro-1,2,4-triazol-3-amine

C11H10Cl2N6 — CID 90391498

IUPAC3-[3,5-dichloro-4-(1H-pyrazol-5-yl)phenyl]-1,2-dihydro-1,2,4-triazol-3-amine
SMILESNC1(c2cc(Cl)c(-c3ccn[nH]3)c(Cl)c2)N=CNN1
InChIInChI=1S/C11H10Cl2N6/c12-7-3-6(11(14)15-5-17-19-11)4-8(13)10(7)9-1-2-16-18-9/h1-5,19H,14H2,(H,15,17)(H,16,18)
InChIKeyXDULYTLCRWWEQN-UHFFFAOYSA-N
MW297.15 g/mol
LogP1.59
Rot. Bonds2

About 3-[3,5-dichloro-4-(1H-pyrazol-5-yl)phenyl]-1,2-dihydro-1,2,4-triazol-3-amine

3-[3,5-dichloro-4-(1H-pyrazol-5-yl)phenyl]-1,2-dihydro-1,2,4-triazol-3-amine (PubChem CID 90391498) has the molecular formula C11H10Cl2N6 and a molecular weight of 297.15 g/mol. Its IUPAC name is 3-[3,5-dichloro-4-(1H-pyrazol-5-yl)phenyl]-1,2-dihydro-1,2,4-triazol-3-amine.

Molecular Properties

Compound Name3-[3,5-dichloro-4-(1H-pyrazol-5-yl)phenyl]-1,2-dihydro-1,2,4-triazol-3-amine
PubChem CID90391498
Molecular FormulaC11H10Cl2N6
Molecular Weight297.15 g/mol
Exact Mass296.03
IUPAC Name3-[3,5-dichloro-4-(1H-pyrazol-5-yl)phenyl]-1,2-dihydro-1,2,4-triazol-3-amine
SMILESNC1(c2cc(Cl)c(-c3ccn[nH]3)c(Cl)c2)N=CNN1
InChIInChI=1S/C11H10Cl2N6/c12-7-3-6(11(14)15-5-17-19-11)4-8(13)10(7)9-1-2-16-18-9/h1-5,19H,14H2,(H,15,17)(H,16,18)
InChIKeyXDULYTLCRWWEQN-UHFFFAOYSA-N
XLogP1.59
TPSA91.12 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.15
LogP ≤ 51.59
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[3,5-dichloro-4-(1H-pyrazol-5-yl)phenyl]-1,2-dihydro-1,2,4-triazol-3-amine?
The IUPAC name of 3-[3,5-dichloro-4-(1H-pyrazol-5-yl)phenyl]-1,2-dihydro-1,2,4-triazol-3-amine (CID 90391498) is 3-[3,5-dichloro-4-(1H-pyrazol-5-yl)phenyl]-1,2-dihydro-1,2,4-triazol-3-amine.
What is the SMILES notation for 3-[3,5-dichloro-4-(1H-pyrazol-5-yl)phenyl]-1,2-dihydro-1,2,4-triazol-3-amine?
The canonical SMILES for 3-[3,5-dichloro-4-(1H-pyrazol-5-yl)phenyl]-1,2-dihydro-1,2,4-triazol-3-amine is NC1(c2cc(Cl)c(-c3ccn[nH]3)c(Cl)c2)N=CNN1.
What is the InChIKey of 3-[3,5-dichloro-4-(1H-pyrazol-5-yl)phenyl]-1,2-dihydro-1,2,4-triazol-3-amine?
The InChIKey is XDULYTLCRWWEQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10Cl2N6/c12-7-3-6(11(14)15-5-17-19-11)4-8(13)10(7)9-1-2-16-18-9/h1-5,19H,14H2,(H,15,17)(H,16,18).
What are the key properties of 3-[3,5-dichloro-4-(1H-pyrazol-5-yl)phenyl]-1,2-dihydro-1,2,4-triazol-3-amine?
3-[3,5-dichloro-4-(1H-pyrazol-5-yl)phenyl]-1,2-dihydro-1,2,4-triazol-3-amine has a molecular weight of 297.15 g/mol, XLogP of 1.59, 2 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3,5-dichloro-4-(1H-pyrazol-5-yl)phenyl]-1,2-dihydro-1,2,4-triazol-3-amine is sourced from PubChem (CID 90391498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).