5-chloro-N-[2-(1H-1,2,4-triazol-5-yl)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine

C14H10ClN7 — CID 24971378

IUPAC5-chloro-N-[2-(1H-1,2,4-triazol-5-yl)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine
SMILESClc1c[nH]c2ncnc(Nc3ccccc3-c3ncn[nH]3)c12
InChIInChI=1S/C14H10ClN7/c15-9-5-16-13-11(9)14(18-6-17-13)21-10-4-2-1-3-8(10)12-19-7-20-22-12/h1-7H,(H,19,20,22)(H2,16,17,18,21)
InChIKeyKETKYSSUSUDHEN-UHFFFAOYSA-N
MW311.74 g/mol
LogP3.14
Rot. Bonds3

About 5-chloro-N-[2-(1H-1,2,4-triazol-5-yl)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine

5-chloro-N-[2-(1H-1,2,4-triazol-5-yl)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine (PubChem CID 24971378) has the molecular formula C14H10ClN7 and a molecular weight of 311.74 g/mol. Its IUPAC name is 5-chloro-N-[2-(1H-1,2,4-triazol-5-yl)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine.

Molecular Properties

Compound Name5-chloro-N-[2-(1H-1,2,4-triazol-5-yl)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine
PubChem CID24971378
Molecular FormulaC14H10ClN7
Molecular Weight311.74 g/mol
Exact Mass311.07
IUPAC Name5-chloro-N-[2-(1H-1,2,4-triazol-5-yl)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine
SMILESClc1c[nH]c2ncnc(Nc3ccccc3-c3ncn[nH]3)c12
InChIInChI=1S/C14H10ClN7/c15-9-5-16-13-11(9)14(18-6-17-13)21-10-4-2-1-3-8(10)12-19-7-20-22-12/h1-7H,(H,19,20,22)(H2,16,17,18,21)
InChIKeyKETKYSSUSUDHEN-UHFFFAOYSA-N
XLogP3.14
TPSA95.17 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.74
LogP ≤ 53.14
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-N-[2-(1H-1,2,4-triazol-5-yl)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine?
The IUPAC name of 5-chloro-N-[2-(1H-1,2,4-triazol-5-yl)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine (CID 24971378) is 5-chloro-N-[2-(1H-1,2,4-triazol-5-yl)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine.
What is the SMILES notation for 5-chloro-N-[2-(1H-1,2,4-triazol-5-yl)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine?
The canonical SMILES for 5-chloro-N-[2-(1H-1,2,4-triazol-5-yl)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine is Clc1c[nH]c2ncnc(Nc3ccccc3-c3ncn[nH]3)c12.
What is the InChIKey of 5-chloro-N-[2-(1H-1,2,4-triazol-5-yl)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine?
The InChIKey is KETKYSSUSUDHEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10ClN7/c15-9-5-16-13-11(9)14(18-6-17-13)21-10-4-2-1-3-8(10)12-19-7-20-22-12/h1-7H,(H,19,20,22)(H2,16,17,18,21).
What are the key properties of 5-chloro-N-[2-(1H-1,2,4-triazol-5-yl)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine?
5-chloro-N-[2-(1H-1,2,4-triazol-5-yl)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine has a molecular weight of 311.74 g/mol, XLogP of 3.14, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-N-[2-(1H-1,2,4-triazol-5-yl)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine is sourced from PubChem (CID 24971378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).