(5S)-N-cyclopropyl-N-[2-[cyclopropyl(methyl)amino]ethyl]-4,5,6,7-tetrahydro-2H-benzotriazole-5-carboxamide

C16H25N5O — CID 124730585

IUPAC(5S)-N-cyclopropyl-N-[2-[cyclopropyl(methyl)amino]ethyl]-4,5,6,7-tetrahydro-2H-benzotriazole-5-carboxamide
SMILESCN(CCN(C(=O)[C@H]1CCc2n[nH]nc2C1)C1CC1)C1CC1
InChIInChI=1S/C16H25N5O/c1-20(12-3-4-12)8-9-21(13-5-6-13)16(22)11-2-7-14-15(10-11)18-19-17-14/h11-13H,2-10H2,1H3,(H,17,18,19)/t11-/m0/s1
InChIKeyHQRJKTZAKDBINP-NSHDSACASA-N
MW303.41 g/mol
LogP0.99
Rot. Bonds6

About (5S)-N-cyclopropyl-N-[2-[cyclopropyl(methyl)amino]ethyl]-4,5,6,7-tetrahydro-2H-benzotriazole-5-carboxamide

(5S)-N-cyclopropyl-N-[2-[cyclopropyl(methyl)amino]ethyl]-4,5,6,7-tetrahydro-2H-benzotriazole-5-carboxamide (PubChem CID 124730585) has the molecular formula C16H25N5O and a molecular weight of 303.41 g/mol. Its IUPAC name is (5S)-N-cyclopropyl-N-[2-[cyclopropyl(methyl)amino]ethyl]-4,5,6,7-tetrahydro-2H-benzotriazole-5-carboxamide.

Molecular Properties

Compound Name(5S)-N-cyclopropyl-N-[2-[cyclopropyl(methyl)amino]ethyl]-4,5,6,7-tetrahydro-2H-benzotriazole-5-carboxamide
PubChem CID124730585
Molecular FormulaC16H25N5O
Molecular Weight303.41 g/mol
Exact Mass303.21
IUPAC Name(5S)-N-cyclopropyl-N-[2-[cyclopropyl(methyl)amino]ethyl]-4,5,6,7-tetrahydro-2H-benzotriazole-5-carboxamide
SMILESCN(CCN(C(=O)[C@H]1CCc2n[nH]nc2C1)C1CC1)C1CC1
InChIInChI=1S/C16H25N5O/c1-20(12-3-4-12)8-9-21(13-5-6-13)16(22)11-2-7-14-15(10-11)18-19-17-14/h11-13H,2-10H2,1H3,(H,17,18,19)/t11-/m0/s1
InChIKeyHQRJKTZAKDBINP-NSHDSACASA-N
XLogP0.99
TPSA65.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.41
LogP ≤ 50.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (5S)-N-cyclopropyl-N-[2-[cyclopropyl(methyl)amino]ethyl]-4,5,6,7-tetrahydro-2H-benzotriazole-5-carboxamide?
The IUPAC name of (5S)-N-cyclopropyl-N-[2-[cyclopropyl(methyl)amino]ethyl]-4,5,6,7-tetrahydro-2H-benzotriazole-5-carboxamide (CID 124730585) is (5S)-N-cyclopropyl-N-[2-[cyclopropyl(methyl)amino]ethyl]-4,5,6,7-tetrahydro-2H-benzotriazole-5-carboxamide.
What is the SMILES notation for (5S)-N-cyclopropyl-N-[2-[cyclopropyl(methyl)amino]ethyl]-4,5,6,7-tetrahydro-2H-benzotriazole-5-carboxamide?
The canonical SMILES for (5S)-N-cyclopropyl-N-[2-[cyclopropyl(methyl)amino]ethyl]-4,5,6,7-tetrahydro-2H-benzotriazole-5-carboxamide is CN(CCN(C(=O)[C@H]1CCc2n[nH]nc2C1)C1CC1)C1CC1.
What is the InChIKey of (5S)-N-cyclopropyl-N-[2-[cyclopropyl(methyl)amino]ethyl]-4,5,6,7-tetrahydro-2H-benzotriazole-5-carboxamide?
The InChIKey is HQRJKTZAKDBINP-NSHDSACASA-N. The full InChI is InChI=1S/C16H25N5O/c1-20(12-3-4-12)8-9-21(13-5-6-13)16(22)11-2-7-14-15(10-11)18-19-17-14/h11-13H,2-10H2,1H3,(H,17,18,19)/t11-/m0/s1.
What are the key properties of (5S)-N-cyclopropyl-N-[2-[cyclopropyl(methyl)amino]ethyl]-4,5,6,7-tetrahydro-2H-benzotriazole-5-carboxamide?
(5S)-N-cyclopropyl-N-[2-[cyclopropyl(methyl)amino]ethyl]-4,5,6,7-tetrahydro-2H-benzotriazole-5-carboxamide has a molecular weight of 303.41 g/mol, XLogP of 0.99, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-N-cyclopropyl-N-[2-[cyclopropyl(methyl)amino]ethyl]-4,5,6,7-tetrahydro-2H-benzotriazole-5-carboxamide is sourced from PubChem (CID 124730585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).